3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione

Systemtic Name: 3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methyl-1-piperidyl)-7-[3-(p-tolylsulfanyl)propyl]purine-2,6-dione CAS Name: 3-methyl-7-[3-[(4-methylphenyl)thio]propyl]-8-(4-methyl-1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[3-(4-methylphenyl)sulfanylpropyl]-8-(4-methylpiperidin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperidino)-7-[3-(p-tolylthio)propyl]xanthine Formula: C22H29N5O2S MolecularWeight: 427.56296

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=NC3=C(N2CCCSC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CC1CCN(CC1)C2=NC3=C(N2CCCSC4=CC=C(C=C4)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H29N5O2S/c1-15-5-7-17(8-6-15)30-14-4-11-27-18-19(25(3)22(29)24-20(18)28)23-21(27)26-12-9-16(2)10-13-26/h5-8,16H,4,9-14H2,1-3H3,(H,24,28,29)